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Summary Geometry Related PDB entries

A1JNC

Summary

Name:	1-(5-chloranyl-3-methyl-pyridin-2-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione
Formula:	C21 H19 Cl N4 O3
Formal charge:	0
Formula weight:	410.854 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(5-chloranyl-3-methyl-pyridin-2-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H19ClN4O3/c1-13-10-16(22)11-23-20(13)26-12-24(14(2)15-6-4-3-5-7-15)21(29)18-19(28)17(27)8-9-25(18)26/h3-11,14,28H,12H2,1-2H3/t14-/m0/s1
InChIKey	InChI	1.06	PABWYWJUARAIGO-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)cc3C)c4ccccc4
SMILES	CACTVS	3.385	C[CH](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)cc3C)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)[C@@H](C)c4ccccc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)C(C)c4ccccc4)Cl

250059

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